3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.6205 1.7416 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -0.8558 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 -0.1342 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 2.3485 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 0.7017 -2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -2.5623 -1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.4022 -0.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8599 -0.0890 -1.1783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3526 1.7919 0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3520 -0.8414 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 2.0978 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -0.8202 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 0.9436 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -0.9059 0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8941 0.0184 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 1.1820 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -1.4680 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 2.1022 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 0.0073 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 2.6854 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 2.4762 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 -2.1469 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -2.9922 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 -2.4051 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 -4.2779 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 1.8725 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -0.0738 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 2.8438 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 -0.3739 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 -1.8851 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.0322 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.6962 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 0.4225 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 -0.5684 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -2.1630 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 2.6837 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 3.1785 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 3.2713 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 2.3412 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 2.8394 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -1.7163 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.8584 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -3.1774 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -4.9468 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -4.6988 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 20 2 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 3 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl) 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3
4.3 InChlKey
JMUOPRSXUVOHFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
